91A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | C4 | sing | 1.53Å | 1.54Å | |
| O18 | C17 | doub | 1.22Å | 1.20Å | |
| C4 | C5 | sing | 1.53Å | 1.55Å | |
| S15 | C16 | sing | 1.75Å | 1.74Å | Aromatic |
| S15 | C14 | sing | 1.71Å | 1.71Å | Aromatic |
| C17 | C16 | sing | 1.47Å | 1.45Å | |
| C17 | N9 | sing | 1.35Å | 1.36Å | |
| C5 | N9 | sing | 1.47Å | 1.47Å | |
| C5 | C7 | sing | 1.53Å | 1.54Å | |
| C16 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| N9 | C10 | sing | 1.46Å | 1.47Å | |
| C7 | N8 | sing | 1.47Å | 1.47Å | |
| C14 | C13 | doub | 1.36Å | 1.37Å | Aromatic |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.52Å | 1.53Å | |
| C13 | C19 | sing | 1.48Å | 1.50Å | |
| C24 | C19 | doub | 1.39Å | 1.40Å | Aromatic |
| C24 | N23 | sing | 1.32Å | 1.34Å | Aromatic |
| C19 | C20 | sing | 1.40Å | 1.41Å | Aromatic |
| N23 | C22 | doub | 1.32Å | 1.33Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.08Å | 1.08Å | |
| C21 | H9 | sing | 1.08Å | 1.08Å | |
| C22 | H10 | sing | 1.08Å | 1.08Å | |
| C24 | H11 | sing | 1.08Å | 1.08Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| C3 | H16 | sing | 1.09Å | 1.10Å | |
| C3 | H17 | sing | 1.09Å | 1.10Å | |
| C3 | H18 | sing | 1.09Å | 1.10Å | |
| N8 | H19 | sing | 1.01Å | 1.00Å | |
| N8 | H20 | sing | 1.01Å | 1.00Å | |
| C11 | H22 | sing | 1.09Å | 1.10Å | |
| C11 | H23 | sing | 1.09Å | 1.10Å | |
| C14 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C2 | C1 | 105.9° | 109.4° |
| C3 | C2 | C4 | 111.4° | 109.5° |
| C3 | C2 | H15 | 110.4° | 109.5° |
| C2 | C3 | H16 | 109.5° | 109.5° |
| C2 | C3 | H17 | 109.5° | 109.4° |
| C2 | C3 | H18 | 109.5° | 109.4° |
| C1 | C2 | C4 | 108.3° | 109.5° |
| C2 | C1 | H12 | 109.5° | 109.5° |
| C2 | C1 | H13 | 109.5° | 109.4° |
| C2 | C1 | H14 | 109.5° | 109.5° |
| C1 | C2 | H15 | 110.4° | 109.5° |
| C2 | C4 | C5 | 113.2° | 109.5° |
| C2 | C4 | H1 | 108.5° | 109.5° |
| C2 | C4 | H2 | 108.6° | 109.5° |
| C4 | C2 | H15 | 110.3° | 109.5° |
| O18 | C17 | C16 | 119.8° | 121.5° |
| O18 | C17 | N9 | 122.4° | 121.6° |
| C4 | C5 | N9 | 109.3° | 109.5° |
| C4 | C5 | C7 | 109.3° | 109.5° |
| C5 | C4 | H1 | 108.5° | 109.4° |
| C5 | C4 | H2 | 108.5° | 109.5° |
| C4 | C5 | H3 | 108.3° | 109.5° |
| C16 | S15 | C14 | 91.6° | 91.8° |
| S15 | C16 | C17 | 126.6° | 128.6° |
| S15 | C16 | C12 | 110.9° | 110.0° |
| S15 | C14 | C13 | 112.1° | 110.8° |
| S15 | C14 | H24 | 123.9° | 124.6° |
| C16 | C17 | N9 | 117.7° | 116.8° |
| C17 | C16 | C12 | 122.5° | 121.5° |
| C17 | N9 | C5 | 119.5° | 118.9° |
| C17 | N9 | C10 | 121.3° | 122.1° |
| N9 | C5 | C7 | 112.2° | 109.5° |
| C5 | N9 | C10 | 119.2° | 119.0° |
| N9 | C5 | H3 | 109.3° | 109.4° |
| C5 | C7 | N8 | 108.7° | 109.5° |
| C7 | C5 | H3 | 108.4° | 109.5° |
| C5 | C7 | H4 | 109.7° | 109.4° |
| C5 | C7 | H5 | 109.7° | 109.4° |
| C16 | C12 | C13 | 112.0° | 112.4° |
| C16 | C12 | C11 | 118.6° | 120.3° |
| N9 | C10 | C11 | 115.0° | 112.5° |
| N9 | C10 | H6 | 108.1° | 108.9° |
| N9 | C10 | H7 | 108.1° | 108.8° |
| N8 | C7 | H4 | 109.7° | 109.5° |
| N8 | C7 | H5 | 109.7° | 109.5° |
| C7 | N8 | H19 | 109.5° | 111.0° |
| C7 | N8 | H20 | 109.5° | 111.0° |
| C14 | C13 | C12 | 113.5° | 114.9° |
| C14 | C13 | C19 | 120.7° | 122.6° |
| C13 | C14 | H24 | 124.0° | 124.6° |
| C10 | C11 | C12 | 108.9° | 108.8° |
| C11 | C10 | H6 | 108.1° | 108.8° |
| C11 | C10 | H7 | 108.1° | 108.9° |
| C10 | C11 | H22 | 109.6° | 109.6° |
| C10 | C11 | H23 | 109.6° | 109.6° |
| C13 | C12 | C11 | 129.4° | 127.2° |
| C12 | C13 | C19 | 125.7° | 122.5° |
| C12 | C11 | H22 | 109.6° | 109.5° |
| C12 | C11 | H23 | 109.6° | 109.6° |
| C13 | C19 | C24 | 117.9° | 120.6° |
| C13 | C19 | C20 | 123.9° | 120.5° |
| C19 | C24 | N23 | 120.5° | 120.6° |
| C24 | C19 | C20 | 118.1° | 118.9° |
| C19 | C24 | H11 | 119.7° | 119.7° |
| C24 | N23 | C22 | 122.3° | 121.8° |
| N23 | C24 | H11 | 119.8° | 119.7° |
| C19 | C20 | C21 | 119.3° | 118.3° |
| C19 | C20 | H8 | 120.4° | 120.8° |
| N23 | C22 | C21 | 120.5° | 121.0° |
| N23 | C22 | H10 | 119.7° | 119.5° |
| C20 | C21 | C22 | 119.3° | 119.3° |
| C21 | C20 | H8 | 120.3° | 120.9° |
| C20 | C21 | H9 | 120.4° | 120.4° |
| C22 | C21 | H9 | 120.4° | 120.3° |
| C21 | C22 | H10 | 119.7° | 119.6° |
| H1 | C4 | H2 | 109.5° | 109.4° |
| H4 | C7 | H5 | 109.5° | 109.5° |
| H6 | C10 | H7 | 109.4° | 108.8° |
| H12 | C1 | H13 | 109.5° | 109.5° |
| H12 | C1 | H14 | 109.5° | 109.5° |
| H13 | C1 | H14 | 109.5° | 109.4° |
| H16 | C3 | H17 | 109.5° | 109.5° |
| H16 | C3 | H18 | 109.5° | 109.5° |
| H17 | C3 | H18 | 109.4° | 109.5° |
| H19 | N8 | H20 | 109.4° | 111.0° |
| H22 | C11 | H23 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | C1 | C4 | 119.6° | 120.0° |
| C3 | C2 | C1 | H15 | 119.5° | 120.0° |
| C3 | C2 | C4 | H15 | 123.0° | 120.0° |
| C3 | C2 | C4 | C5 | 77.1° | 175.0° |
| C3 | C2 | C4 | H1 | 162.4° | 65.0° |
| C3 | C2 | C4 | H2 | 43.5° | 55.0° |
| C3 | C2 | C1 | H12 | 180.0° | 60.0° |
| C3 | C2 | C1 | H13 | 60.0° | 180.0° |
| C3 | C2 | C1 | H14 | 60.0° | 60.0° |
| C2 | C3 | H16 | H17 | 120.0° | 119.9° |
| C2 | C3 | H16 | H18 | 120.0° | 120.0° |
| C2 | C3 | H17 | H18 | 120.0° | 120.0° |
| C1 | C2 | C4 | H15 | 121.0° | 120.0° |
| C1 | C2 | C4 | C5 | 166.9° | 65.0° |
| C1 | C2 | C4 | H1 | 46.4° | 55.0° |
| C1 | C2 | C4 | H2 | 72.5° | 175.0° |
| C2 | C1 | H12 | H13 | 120.0° | 120.0° |
| C2 | C1 | H12 | H14 | 120.0° | 120.0° |
| C2 | C1 | H13 | H14 | 120.0° | 119.9° |
| C1 | C2 | C3 | H16 | 180.0° | 60.0° |
| C1 | C2 | C3 | H17 | 60.0° | 180.0° |
| C1 | C2 | C3 | H18 | 60.0° | 60.0° |
| C2 | C4 | C5 | H1 | 120.6° | 120.0° |
| C2 | C4 | C5 | H2 | 120.6° | 120.1° |
| C2 | C4 | C5 | N9 | 53.2° | 65.0° |
| C2 | C4 | C5 | C7 | 176.3° | 175.0° |
| C2 | C4 | H1 | H2 | 118.3° | 120.1° |
| C2 | C4 | C5 | H3 | 65.8° | 55.0° |
| C4 | C2 | C1 | H12 | 60.4° | 180.0° |
| C4 | C2 | C1 | H13 | 179.6° | 60.0° |
| C4 | C2 | C1 | H14 | 59.6° | 59.9° |
| C4 | C2 | C3 | H16 | 62.5° | 60.0° |
| C4 | C2 | C3 | H17 | 57.5° | 60.0° |
| C4 | C2 | C3 | H18 | 177.5° | 180.0° |
| O18 | C17 | C16 | S15 | 15.4° | 8.6° |
| O18 | C17 | C16 | N9 | 175.8° | 180.0° |
| O18 | C17 | N9 | C5 | 0.6° | 11.7° |
| O18 | C17 | C16 | C12 | 167.4° | 170.2° |
| O18 | C17 | N9 | C10 | 177.7° | 168.4° |
| C4 | C5 | N9 | C17 | 111.3° | 60.0° |
| C4 | C5 | N9 | C7 | 121.3° | 120.0° |
| C4 | C5 | N9 | H3 | 118.4° | 120.0° |
| C4 | C5 | C7 | H3 | 117.9° | 120.1° |
| C4 | C5 | N9 | C10 | 67.0° | 119.9° |
| C4 | C5 | C7 | N8 | 171.8° | 175.0° |
| C5 | C4 | H1 | H2 | 118.3° | 120.0° |
| C4 | C5 | C7 | H4 | 68.3° | 55.0° |
| C4 | C5 | C7 | H5 | 52.0° | 65.1° |
| C5 | C4 | C2 | H15 | 46.0° | 55.0° |
| S15 | C16 | C17 | C12 | 177.2° | 178.9° |
| S15 | C16 | C17 | N9 | 160.4° | 171.4° |
| C16 | S15 | C14 | C13 | 0.9° | 0.7° |
| S15 | C16 | C12 | C13 | 0.2° | 1.8° |
| S15 | C16 | C12 | C11 | 180.0° | 177.7° |
| C16 | S15 | C14 | H24 | 179.1° | 179.2° |
| C14 | S15 | C16 | C17 | 177.1° | 179.6° |
| C14 | S15 | C16 | C12 | 0.4° | 1.4° |
| S15 | C14 | C13 | H24 | 180.0° | 179.9° |
| S15 | C14 | C13 | C12 | 1.2° | 0.2° |
| S15 | C14 | C13 | C19 | 179.5° | 179.8° |
| C16 | C17 | N9 | C5 | 176.3° | 168.3° |
| C16 | C17 | N9 | C10 | 1.9° | 11.6° |
| C17 | C16 | C12 | C13 | 177.9° | 179.2° |
| C17 | C16 | C12 | C11 | 2.4° | 1.3° |
| C17 | N9 | C5 | C10 | 178.3° | 180.0° |
| C17 | N9 | C5 | C7 | 127.4° | 60.0° |
| N9 | C17 | C16 | C12 | 16.8° | 9.8° |
| C17 | N9 | C10 | C11 | 30.2° | 41.6° |
| C17 | N9 | C5 | H3 | 7.0° | 180.0° |
| C17 | N9 | C10 | H6 | 90.6° | 79.1° |
| C17 | N9 | C10 | H7 | 151.0° | 162.5° |
| N9 | C5 | C7 | H3 | 120.8° | 119.9° |
| N9 | C5 | C7 | N8 | 66.8° | 55.0° |
| C5 | N9 | C10 | C11 | 151.6° | 138.3° |
| N9 | C5 | C4 | H1 | 67.4° | 175.0° |
| N9 | C5 | C4 | H2 | 173.8° | 55.1° |
| N9 | C5 | C7 | H4 | 53.0° | 65.0° |
| N9 | C5 | C7 | H5 | 173.3° | 174.9° |
| C5 | N9 | C10 | H6 | 87.6° | 101.0° |
| C5 | N9 | C10 | H7 | 30.7° | 17.5° |
| C7 | C5 | N9 | C10 | 54.4° | 120.0° |
| C5 | C7 | N8 | H4 | 119.8° | 120.0° |
| C5 | C7 | N8 | H5 | 119.8° | 120.0° |
| C7 | C5 | C4 | H1 | 55.7° | 55.0° |
| C7 | C5 | C4 | H2 | 63.1° | 64.9° |
| C5 | C7 | H4 | H5 | 120.4° | 120.0° |
| C5 | C7 | N8 | H19 | 180.0° | 180.0° |
| C5 | C7 | N8 | H20 | 60.0° | 56.1° |
| C16 | C12 | C13 | C14 | 0.9° | 1.3° |
| C16 | C12 | C11 | C10 | 32.1° | 29.6° |
| C16 | C12 | C13 | C11 | 179.8° | 179.5° |
| C16 | C12 | C13 | C19 | 179.1° | 178.7° |
| C16 | C12 | C11 | H22 | 152.1° | 149.5° |
| C16 | C12 | C11 | H23 | 87.8° | 90.2° |
| N9 | C10 | C11 | H6 | 120.8° | 120.7° |
| N9 | C10 | C11 | H7 | 120.8° | 120.8° |
| N9 | C10 | C11 | C12 | 45.1° | 47.4° |
| C10 | N9 | C5 | H3 | 174.7° | 0.1° |
| N9 | C10 | H6 | H7 | 117.5° | 118.5° |
| N9 | C10 | C11 | H22 | 165.0° | 167.2° |
| N9 | C10 | C11 | H23 | 74.8° | 72.5° |
| N8 | C7 | C5 | H3 | 54.0° | 65.0° |
| N8 | C7 | H4 | H5 | 120.4° | 120.0° |
| C7 | N8 | H19 | H20 | 120.0° | 124.0° |
| C14 | C13 | C12 | C19 | 178.2° | 180.0° |
| C14 | C13 | C12 | C11 | 179.3° | 178.2° |
| C14 | C13 | C19 | C24 | 46.7° | 129.9° |
| C14 | C13 | C19 | C20 | 134.8° | 50.0° |
| C10 | C11 | C12 | C13 | 148.1° | 150.9° |
| C10 | C11 | C12 | H22 | 119.9° | 119.9° |
| C10 | C11 | C12 | H23 | 119.9° | 119.9° |
| C11 | C10 | H6 | H7 | 117.4° | 118.6° |
| C10 | C11 | H22 | H23 | 120.2° | 120.3° |
| C12 | C13 | C19 | C24 | 131.4° | 50.0° |
| C12 | C13 | C19 | C20 | 47.1° | 130.0° |
| C13 | C12 | C11 | H22 | 28.2° | 31.1° |
| C13 | C12 | C11 | H23 | 92.0° | 89.2° |
| C12 | C13 | C14 | H24 | 178.8° | 179.9° |
| C11 | C12 | C13 | C19 | 1.1° | 1.9° |
| C12 | C11 | C10 | H6 | 75.8° | 73.4° |
| C12 | C11 | C10 | H7 | 165.9° | 168.1° |
| C12 | C11 | H22 | H23 | 120.2° | 120.3° |
| C13 | C19 | C24 | C20 | 178.6° | 179.9° |
| C13 | C19 | C24 | N23 | 179.9° | 179.5° |
| C13 | C19 | C20 | C21 | 180.0° | 179.9° |
| C13 | C19 | C20 | H8 | 0.0° | 0.2° |
| C13 | C19 | C24 | H11 | 0.1° | 0.1° |
| C19 | C13 | C14 | H24 | 0.5° | 0.2° |
| C19 | C24 | N23 | H11 | 180.0° | 179.3° |
| C19 | C24 | N23 | C22 | 1.0° | 0.9° |
| C24 | C19 | C20 | C21 | 1.6° | 0.0° |
| C24 | C19 | C20 | H8 | 178.5° | 179.7° |
| N23 | C24 | C19 | C20 | 1.5° | 0.6° |
| C24 | N23 | C22 | C21 | 0.4° | 0.6° |
| C24 | N23 | C22 | H10 | 179.6° | 179.4° |
| C19 | C20 | C21 | H8 | 180.0° | 179.7° |
| C19 | C20 | C21 | C22 | 1.0° | 0.3° |
| C19 | C20 | C21 | H9 | 179.0° | 179.7° |
| C20 | C19 | C24 | H11 | 178.5° | 180.0° |
| N23 | C22 | C21 | C20 | 0.4° | 0.0° |
| N23 | C22 | C21 | H10 | 180.0° | 180.0° |
| N23 | C22 | C21 | H9 | 179.6° | 180.0° |
| C22 | N23 | C24 | H11 | 179.0° | 179.7° |
| C20 | C21 | C22 | H9 | 180.0° | 180.0° |
| C20 | C21 | C22 | H10 | 179.6° | 180.0° |
| C22 | C21 | C20 | H8 | 179.0° | 180.0° |
| H1 | C4 | C5 | H3 | 173.7° | 65.0° |
| H1 | C4 | C2 | H15 | 74.6° | 175.0° |
| H2 | C4 | C5 | H3 | 54.8° | 175.1° |
| H2 | C4 | C2 | H15 | 166.5° | 65.0° |
| H3 | C5 | C7 | H4 | 173.8° | 175.0° |
| H3 | C5 | C7 | H5 | 65.9° | 55.0° |
| H4 | C7 | N8 | H19 | 60.2° | 60.0° |
| H4 | C7 | N8 | H20 | 179.8° | 176.0° |
| H5 | C7 | N8 | H19 | 60.1° | 60.0° |
| H5 | C7 | N8 | H20 | 59.9° | 63.9° |
| H6 | C10 | C11 | H22 | 44.2° | 46.4° |
| H6 | C10 | C11 | H23 | 164.3° | 166.8° |
| H7 | C10 | C11 | H22 | 74.2° | 72.1° |
| H7 | C10 | C11 | H23 | 46.0° | 48.2° |
| H8 | C20 | C21 | H9 | 1.0° | 0.0° |
| H9 | C21 | C22 | H10 | 0.4° | 0.0° |
| H12 | C1 | H13 | H14 | 120.0° | 120.0° |
| H12 | C1 | C2 | H15 | 60.5° | 59.9° |
| H13 | C1 | C2 | H15 | 59.5° | 60.1° |
| H14 | C1 | C2 | H15 | 179.5° | 180.0° |
| H15 | C2 | C3 | H16 | 60.4° | 180.0° |
| H15 | C2 | C3 | H17 | 179.5° | 60.0° |
| H15 | C2 | C3 | H18 | 59.6° | 60.0° |
| H16 | C3 | H17 | H18 | 120.0° | 120.1° |
